Project name: 5439VHH

Status: done

Started: 2026-07-27 07:48:47
Chain sequence(s) C: QVQLQESGGGLVQPGGSLRLSCAASGFTLDDYTIGWFRQAPGKEREGVSWFNSGDGSTYYADSVKGRFTASRDNAKNTLYLQMNGLKPEDTADYYCAAVESRQLRIREDEDLLIPMLYDYWGQGTQVTVSS
input PDB
Selected Chain(s) C
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with C chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/455f3d960668168/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues
Minimal score value
-3.7875
Maximal score value
1.2514
Average score
-1.0836
Total score value
-141.9488
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 Q C -1.6215
2 V C 0.0000
3 Q C -1.9268
4 L C 0.0000
5 Q C -1.7927
6 E C 0.0000
7 S C -1.2579
8 G C -1.2154
9 G C -1.0331
10 G C -0.0831
11 L C 0.9476
12 V C 0.0000
13 Q C -1.4042
14 P C -1.6066
15 G C -1.4196
16 G C -0.9856
17 S C -1.3699
18 L C -1.1277
19 R C -2.1765
20 L C 0.0000
21 S C -0.9271
22 C C 0.0000
23 A C -1.1873
24 A C 0.0000
25 S C -1.3016
26 G C -1.2157
27 F C -0.9564
28 T C -0.9623
29 L C 0.0000
30 D C -2.6280
31 D C -2.4809
32 Y C -1.5004
33 T C 0.0000
34 I C 0.0000
35 G C 0.0000
36 W C 0.0000
37 F C 0.0000
38 R C 0.0000
39 Q C -2.4140
40 A C -2.2544
41 P C -1.5675
42 G C -1.9151
43 K C -3.2862
44 E C -3.4710
45 R C -2.4813
46 E C -2.0552
47 G C -0.6875
48 V C 0.0000
49 S C 0.0000
50 W C 0.0000
51 F C 0.0000
52 N C -1.4448
53 S C 0.0000
54 G C -2.4409
55 D C -2.6637
56 G C -1.7808
57 S C -1.0695
58 T C -0.4470
59 Y C -0.7439
60 Y C -1.2100
61 A C -1.8541
62 D C -2.6768
63 S C -1.7741
64 V C 0.0000
65 K C -2.5111
66 G C -1.7707
67 R C -1.6455
68 F C 0.0000
69 T C -0.8273
70 A C 0.0000
71 S C -0.6144
72 R C -1.4354
73 D C -2.0306
74 N C -2.5580
75 A C -1.8053
76 K C -2.6407
77 N C -2.2221
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6814
81 L C 0.0000
82 Q C -1.2787
83 M C 0.0000
84 N C -1.6100
85 G C -1.3154
86 L C 0.0000
87 K C -2.2041
88 P C -1.9085
89 E C -2.2984
90 D C 0.0000
91 T C -1.1648
92 A C 0.0000
93 D C -1.7281
94 Y C 0.0000
95 Y C -0.7562
96 C C 0.0000
97 A C 0.0000
98 A C 0.0000
99 V C 0.0000
100 E C -1.7498
101 S C -2.1968
102 R C -2.9552
103 Q C -2.3501
104 L C -1.8288
105 R C -2.5188
106 I C -1.9800
107 R C -3.1903
108 E C -3.7875
109 D C -2.8950
110 E C -3.0093
111 D C -1.8426
112 L C 0.0000
113 L C -0.1729
114 I C 0.8808
115 P C 0.3758
116 M C 1.2514
117 L C 0.8302
118 Y C 0.0000
119 D C -1.2559
120 Y C -0.6805
121 W C -0.5721
122 G C -1.0498
123 Q C -1.6645
124 G C 0.0000
125 T C -1.4713
126 Q C -1.5443
127 V C 0.0000
128 T C -0.5559
129 V C 0.0000
130 S C -0.8027
131 S C -0.7357
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.7964 2.2072 View CSV PDB
4.5 -0.8675 2.1816 View CSV PDB
5.0 -0.9565 2.1346 View CSV PDB
5.5 -1.0506 2.0698 View CSV PDB
6.0 -1.136 1.9958 View CSV PDB
6.5 -1.2011 1.9184 View CSV PDB
7.0 -1.243 1.8399 View CSV PDB
7.5 -1.2675 1.7611 View CSV PDB
8.0 -1.2815 1.6825 View CSV PDB
8.5 -1.2874 1.605 View CSV PDB
9.0 -1.2846 1.5308 View CSV PDB